About ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate
ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate (PubChem CID 46372310) has the molecular formula C27H28N4O5S
and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate |
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| PubChem CID | 46372310 |
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| Molecular Formula | C27H28N4O5S |
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| Molecular Weight | 520.61 g/mol |
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| Exact Mass | 520.18 |
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| IUPAC Name | ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate |
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| SMILES | CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(OC)c1)CC(C)(c1cccnc1)O2 |
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| InChI | InChI=1S/C27H28N4O5S/c1-4-34-25(32)17-35-21-10-11-24-22(14-21)23(15-27(2,36-24)18-7-6-12-28-16-18)30-31-26(37)29-19-8-5-9-20(13-19)33-3/h5-14,16H,4,15,17H2,1-3H3,(H2,29,31,37)/b30-23+ |
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| InChIKey | FAGLSKAXVRAOBX-JJKYIXSRSA-N |
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| XLogP | 4.42 |
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| TPSA | 103.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.61 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate (CID 46372310) is ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(OC)c1)CC(C)(c1cccnc1)O2.
What is the InChIKey of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
The InChIKey is FAGLSKAXVRAOBX-JJKYIXSRSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-4-34-25(32)17-35-21-10-11-24-22(14-21)23(15-27(2,36-24)18-7-6-12-28-16-18)30-31-26(37)29-19-8-5-9-20(13-19)33-3/h5-14,16H,4,15,17H2,1-3H3,(H2,29,31,37)/b30-23+.
What are the key properties of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate has a molecular weight of 520.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate is sourced from PubChem (CID 46372310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).